CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation

Marco Fronzi, Simone Piccinin, Bernard Delley, Enrico Traversa, Catherine Stampfl

研究成果: Article査読

14 被引用数 (Scopus)

抄録

We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study the geometries, energetics and electronic structures of various configurations of these molecules adsorbed on the surface in vacuum, and we extend the analysis to realistic environmental conditions. A phase diagram of the adsorbate-surface system is constructed and relevant transition phases are analyzed in detail, showing the conditions where partial oxidation of methane can occur.

本文言語English
ページ(範囲)12245-12251
ページ数7
ジャーナルRSC Advances
4
24
DOI
出版ステータスPublished - 2014
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 化学工学(全般)

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